Information card for entry 4133756

Structure parameters

• Formula: C17 H31 Cl2 N2 O2 P2 Re
• Calculated formula: C17 H31 Cl2 N2 O2 P2 Re
• SMILES: [Re]12(Cl)(Cl)([P](Oc3[n]2c(O[P]1(C(C)C)C(C)C)ccc3)(C(C)C)C(C)C)#N
• Title of publication: Dinitrogen Reduction to Ammonium at Rhenium Utilizing Light and Proton-Coupled Electron Transfer.
• Authors of publication: Bruch, Quinton J.; Connor, Gannon P.; Chen, Chun-Hsing; Holland, Patrick L.; Mayer, James M.; Hasanayn, Faraj; Miller, Alexander J. M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• a: 17.3593 ± 0.0002 Å
• b: 16.8784 ± 0.0002 Å
• c: 15.7289 ± 0.0002 Å
• α: 90°
• β: 99.335 ± 0.001°
• γ: 90°
• Cell volume: 4547.49 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0349
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.229
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No